5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

C17H15ClF3N5O2 — CID 123223134

About 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 123223134) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

• Compound Name: 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
• PubChem CID: 123223134
• Molecular Formula: C17H15ClF3N5O2
• Molecular Weight: 413.79 g/mol
• Exact Mass: 413.09
• IUPAC Name: 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
• SMILES: NC1=NC(c2cc(NC3OC3c3cnc(Cl)cn3)ccc2F)(C(F)F)COC1
• InChI: InChI=1S/C17H15ClF3N5O2/c18-12-5-23-11(4-24-12)14-15(28-14)25-8-1-2-10(19)9(3-8)17(16(20)21)7-27-6-13(22)26-17/h1-5,14-16,25H,6-7H2,(H2,22,26)
• InChIKey: FRYFKUIRVXGPAE-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 97.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.79
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?

The IUPAC name of 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (CID 123223134) is 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.

What is the SMILES notation for 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?

The canonical SMILES for 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is NC1=NC(c2cc(NC3OC3c3cnc(Cl)cn3)ccc2F)(C(F)F)COC1.

What is the InChIKey of 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?

The InChIKey is FRYFKUIRVXGPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c18-12-5-23-11(4-24-12)14-15(28-14)25-8-1-2-10(19)9(3-8)17(16(20)21)7-27-6-13(22)26-17/h1-5,14-16,25H,6-7H2,(H2,22,26).

What are the key properties of 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?

5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 413.79 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 123223134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).